N-(5-methyl-1,3-thiazol-2-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 703330
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)Nc1ncc(s1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C16H22N6O2S/c1-12-9-17-16(25-12)19-14(23)11-22-15(24)8-13(10-18-22)21-5-3-4-20(2)6-7-21/h8-10H,3-7,11H2,1-2H3,(H,17,19,23)
• InChIKey: NTDVTIPVTKUGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3-thiazol-2-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(5-methyl-1,3-thiazol-2-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]acetamide
• Synonyms: 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1(6H)-pyridazinyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.607878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7191198
• LogD (pH = 7.4): -1.0697894
• Log P: 0.28689936
• Molar Refractivity: 99.5672 cm^3
• Polarizability: 36.150448 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.66
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4